Glycoside
...
GD002722

Name:
None

Formula:
C152H204O126N15S9

Smiles:
CO[C@@H]1O[C@@H]2CO[C@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]3O[C@@H]4CO[C@H]([C@H]4O[C@@H]4O[C@H](COC(=O)CCC(=O)OC[C@@H]5O[C@H](n6cc(C)c(=O)[nH]c6=O)C[C@H]5N=[N+]=[N-])[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]5O[C@@H]6CO[C@H]([C@H]6O[C@@H]6O[C@H](CO)[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]7O[C@@H]8CO[C@H]([C@H]8O[C@@H]8O[C@H](CO)[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]9O[C@@H]%10CO[C@H]([C@H]%10O[C@@H]%10O[C@H](COC(=O)CCC(=O)OC[C@@H]%11O[C@H](n%12cc(C)c(=O)[nH]c%12=O)C[C@H]%11N=[N+]=[N-])[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]%11O[C@@H]%12CO[C@H]([C@H]%12O[C@@H]%12O[C@H](CO)[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]%13O[C@@H]%14CO[C@H]([C@H]%14O[C@@H]%14O[C@H](CO)[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]%15O[C@@H]%16CO[C@H]([C@H]%16O[C@@H]%16O[C@H](COC(=O)CCC(=O)OC[C@@H]%17O[C@H](n%18cc(C)c(=O)[nH]c%18=O)C[C@H]%17N=[N+]=[N-])[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]%17O[C@@H]%18CO[C@H]([C@H]%18O[C@@H]%18O[C@H](CO)[C@H](OS(=O)(=O)[O-])[C@H](C)[C@H]%18O)[C@H]%17O)[C@H]%16O)[C@H]%15O)[C@H]%14O)[C@H]%13O)[C@H]%12O)[C@H]%11O)[C@H]%10O)[C@H]9O)[C@H]8O)[C@H]7O)[C@H]6O)[C@H]5O)[C@H]4O)[C@H]3O)[C@H]2O)[C@H]1O

Aglycone:
COC(=O)CCC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-].COC(=O)CCC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-].COC(=O)CCC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-].COC1OC2COC(C2O)C1O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.OC1OC2COC(C1O)C2O.OC1OC2COC(C1O)C2O.OC1OC2COC(C1O)C2O.OC1OC2COC(C1O)C2O.OC1OC2COC(C1O)C2O.OC1OC2COC(C1O)C2O.OC1OC2COC(C1O)C2O.OC1OC2COC(C1O)C2O

Sugarmoiety:
CC1C(O)C(O)OC(CO)C1O.OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 141 RingCount: 33
HBD: 27 FractionCSP3: 0.88
AlogP: -31.41 Num_rotatable_bonds: 86
MolWt: 4545.89 Num_heavy_atoms: 302
TPSA: 1995.09 NumAromaticRings: 3

Unique Aglycone
AD00426
Formula: HO4S

Smiles:
O=S(=O)([O-])O
HBA: 4 RingCount: 0
HBD: 1 FractionCSP3: 0.0
AlogP: -1.0 Num_rotatable_bonds: 0
MolWt: 97.07 Num_heavy_atoms: 5
TPSA: 77.43 NumAromaticRings: 0
AD02562
Formula: C15H19O7N5

Smiles:
COC(=O)CCC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-]
HBA: 12 RingCount: 2
HBD: 1 FractionCSP3: 0.6
AlogP: 0.31 Num_rotatable_bonds: 7
MolWt: 381.35 Num_heavy_atoms: 27
TPSA: 165.45 NumAromaticRings: 1
AD02563
Formula: C7H12O5

Smiles:
COC1OC2COC(C2O)C1O
HBA: 5 RingCount: 2
HBD: 2 FractionCSP3: 1.0
AlogP: -1.52 Num_rotatable_bonds: 1
MolWt: 176.17 Num_heavy_atoms: 12
TPSA: 68.15 NumAromaticRings: 0
AD02564
Formula: C6H10O5

Smiles:
OC1OC2COC(C1O)C2O
HBA: 5 RingCount: 2
HBD: 3 FractionCSP3: 1.0
AlogP: -2.18 Num_rotatable_bonds: 0
MolWt: 162.14 Num_heavy_atoms: 11
TPSA: 79.15 NumAromaticRings: 0

Sugarmoiety
SD00611

CC1C(O)C(O)OC(CO)C1O.OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O